6435823
 OpenBabel05082101313D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.2525    1.5127    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9765   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    0.8631   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.8199    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    0.1256   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.6036   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608    0.5367   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -0.9524    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -0.1455   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -1.6348    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5548   -1.2312    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.9484    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.4594    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.2809    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.3568    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.7128    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6957    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.8114   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.5972   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -0.6562   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    1.9107   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.4148   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -0.2026    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470    1.2093    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.2310   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    2.6632   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248    1.3797   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -1.3271    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829    0.1681   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -2.4843    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4600   -1.7635    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.2981    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.8693    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -2.6223    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    1.6836    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -2.7873   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    1.4962   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -0.7328   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435823

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
166
75
160
76
141
1
194
7
257
161
185
200
198
110
32
106
103
181
256
280
37
31
85
179
26
283
107
15
156
183
271
99
249
109
25
91
170
108
253
169
203
238
2
4
67
133
157
266
263
216
272
86
278
186
54
239
116
284
130
178
82
94
251
248
244
42
70
162
153
260
13
83
209
277
247
205
140
191
135
187
66
240
155
61
17
180
59
275
43
176
202
8
12
122
9
217
208
199
211
281
175
45
14
142
144
228
80
62
147
63
112
213
188
87
27
52
95
64
177
124
71
182
165
5
18
55
230
131
220
48
196
269
184
46
204
60
65
146
97
168
189
56
210
282
246
139
119
89
74
44
206
23
258
145
174
232
88
149
113
29
33
219
127
49
123
158
11
136
231
90
6
274
73
268
173
234
214
224
105
207
273
126
215
125
172
77
245
137
58
159
50
10
84
276
115
264
57
167
226
111
229
128
81
279
35
192
129
225
218
93
237
150
201
233
134
163
117
212
68
221
223
104
72
101
270
98
132
254
69
121
118
78
40
28
235
236
39
267
285
195
24
36
171
252
164
255
151
20
100
114
53
34
193
51
197
154
16
262
190
259
96
102
92
41
148
265
222
22
261
19
30
120
38
138
241
242
152
250
227
79
143
21
243
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.15
11 -0.15
12 0.71
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 13 16 17 18 19 20 rings
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006233EF0000004B

>  <PUBCHEM_MMFF94_ENERGY>
63.3736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13038907763436990997
10692045 39 11383846947593080140
11128504 68 15574709179923959953
11545043 162 17489303040904354457
11638347 137 16702304586069944999
11646440 116 7997687640583302327
11796584 16 18334006199159863475
11991303 11 17769669602710609745
12633257 1 15626219139058467133
12778500 126 11743850131596921694
13402501 40 18413392033812864951
13533116 47 17203324541859577160
13668630 136 18411422821361376799
13673619 4 17561085778863537392
13685833 64 17918273147457759378
13914758 101 16415478217473508377
13955234 65 17631159961251934072
14123256 34 18411142459102975043
14251732 14 18409455773621255340
14251757 5 18114471165901565771
14251764 18 14333404562847777320
14251764 30 18202847651393956127
14341114 176 16559028307078365744
14347424 109 14908176443737154906
14528608 73 16805042912980718012
14617045 38 18342459239864086303
14951699 99 11023521624489786738
15183329 4 17894628137186404653
15188451 53 15266763521468804325
15348495 7 12175608599132211655
15475509 35 17489018255072535774
15537594 2 17988920085120256302
15575132 122 15502644980659322031
17834072 33 17168140139563607309
17844677 252 17846778503041567601
17870717 6 18187080646910929203
193927 3 18343864407192140513
20157964 124 12396293751539683448
20281389 69 9655576314312908591
20621476 21 18341901796259159543
21150785 3 17895199917413271292
21196832 93 16516825834512362667
21315764 268 10663820758458564018
21521239 73 18041567928360025674
21623969 137 17989208135644456726
220451 1 17676485026141243145
2215653 11 18341040870443945271
22765269 38 11963395158453326318
2297311 6 18260266352816923269
23016692 55 18408887334625828613
2303208 19 18202278113372172345
23081809 10 16153699900056842433
23559900 14 18188483688062243689
239999 70 18335414708004661688
2748736 6 11458422440538567927
2767999 5 11674880000215858391
2838139 119 12829203399222682463
2916195 48 8502651506839346053
3004659 81 18186519916622325621
3089732 80 18273216387066653463
312425 54 16200424797566882263
33382 64 17989211417315741074
3472631 163 12035740820501149232
34797466 226 17968100836627136404
351380 3 17917710197156198191
3680242 22 11095888193536280559
439807 62 18338801104744021270
46194498 28 18261109695083280124
465052 167 17775005682989382972
5104073 3 16415195620961616978
54039377 194 17202495412231425750
543368 44 13984660352759386039
7237137 82 16877931703908728805
8217 86 17895482526409099643
8509985 295 12175616295966949986
960060 61 17095240298217702672

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
18.93
1.66
1.44
13.71
0.35
0.23
7.68
-6.17
-0.15
-0.03
-1.7
0.08
1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
842.78

>  <PUBCHEM_SHAPE_VOLUME>
223

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
